8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione

C11H11BrCl2N4O2 — CID 16617272

IUPAC8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CC3CC3(Cl)Cl)c2n(C)c1=O
InChIInChI=1S/C11H11BrCl2N4O2/c1-16-7-6(8(19)17(2)10(16)20)15-9(12)18(7)4-5-3-11(5,13)14/h5H,3-4H2,1-2H3
InChIKeyGKCFDGLNZLYHOR-UHFFFAOYSA-N
MW382.05 g/mol
LogP1.39
Rot. Bonds2

About 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione

8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 16617272) has the molecular formula C11H11BrCl2N4O2 and a molecular weight of 382.05 g/mol. Its IUPAC name is 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID16617272
Molecular FormulaC11H11BrCl2N4O2
Molecular Weight382.05 g/mol
Exact Mass379.94
IUPAC Name8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CC3CC3(Cl)Cl)c2n(C)c1=O
InChIInChI=1S/C11H11BrCl2N4O2/c1-16-7-6(8(19)17(2)10(16)20)15-9(12)18(7)4-5-3-11(5,13)14/h5H,3-4H2,1-2H3
InChIKeyGKCFDGLNZLYHOR-UHFFFAOYSA-N
XLogP1.39
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 34527991
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 34527953
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 16617272) is 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2nc(Br)n(CC3CC3(Cl)Cl)c2n(C)c1=O.
What is the InChIKey of 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GKCFDGLNZLYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N4O2/c1-16-7-6(8(19)17(2)10(16)20)15-9(12)18(7)4-5-3-11(5,13)14/h5H,3-4H2,1-2H3.
What are the key properties of 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 382.05 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 16617272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).